VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue May 15 2007 - 08:22:16 CDT
- Next message: hl332_at_drexel.edu: "help for modification into a small tcl script"
- Previous message: lnubiofox: "how to use measure hbonds to calculate occupancy of all hbonds in simulation?"
- In reply to: SMAHANE CHALABI: "a gas box"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
On Tue, 15 May 2007, SMAHANE CHALABI wrote:
SC> hi all,
SC>
SC> I would like to simulate gas, so i have to generate a pdb and a topology
which gas? what density, temperature etc.
SC> file of it. Has anybody already simulate it?
many people have simulated noble gases. a code (and inputs)
for simulating argon is bundled with and explained in most
introductions on classical MD. just pick up a text book on MD.
building a topology for a noble gas is trivial, since there
are no bonds, angles, dihedrals etc.
cheers,
axel.
SC>
SC> Thanks,
SC> Smahane
SC>
SC> _________________________________________________________________
SC> Personnalisez votre Messenger avec Live.com
SC> http://www.windowslive.fr/livecom/
SC>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
- Next message: hl332_at_drexel.edu: "help for modification into a small tcl script"
- Previous message: lnubiofox: "how to use measure hbonds to calculate occupancy of all hbonds in simulation?"
- In reply to: SMAHANE CHALABI: "a gas box"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]